MMsINC Database Search


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MMsINC code: MMs00057037

Type: Neutral
Formula: C₁₀H₇F₃N₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1n[nH]cc1

InChI:

InChI=1/C10H7F3N2/c11-10(12,13)8-3-1-7(2-4-8)9-5-6-14-15-9/h1-6H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6371 kcal/mol

Physical Properties
Molecular Weight: 212.174 g/mol	logS: -3.27265	SlogP: 3.407	Reactive groups: 0

Topological Properties
Globularity: 0.0133504	Sterimol/B1: 2.15424	Sterimol/B2: 2.44338	Sterimol/B3: 2.81698
Sterimol/B4: 4.89984	Sterimol/L: 12.2898

Surface and Volume Properties
Accessible surface: 376.492	Positive charged surface: 148.635	Negative charged surface: 227.857	Volume: 174.25
Hydrophobic surface: 181.66	Hydrophilic surface: 194.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.